6-amino-5-bromo-1-(2-methoxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229343
• Molecular Formular: C7H10BrN3O3
• Molecular Mass: 264.0766
• Monoisotopic Mass: 262.9905532
• SMILES: n1(c(c(c(=O)[nH]c1=O)Br)N)CCOC
• Canonical SMILES: COCCn1c(N)c(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H10BrN3O3/c1-14-3-2-11-5(9)4(8)6(12)10-7(11)13/h2-3,9H2,1H3,(H,10,12,13)
• InChIKey: UGMDAXMHQYFURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromo-1-(2-methoxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-bromo-1-(2-methoxyethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-5-bromo-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03965933
• PubChem SID: 164285253
• PubChem CID: 2389933

CALCULATED PROPERTIES

• Acid pKa: 7.9975934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3556667
• LogD (pH = 7.4): -0.45085412
• Log P: -0.35429618
• Molar Refractivity: 62.4548 cm^3
• Polarizability: 20.027363 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%